User login
Recent blog posts
- Group Seminar and Journal Club 2017 - NEW!
- Group Seminar and Journal Club 2016 - NEW!
- Group Seminars and Journal Clubs - 2016
- Installing PyMol from MacPorts
- How to calculate ROC curves
- MIPGen
- Small Molecule Dihedrals Parametrization
- Gaussian 09 and Antechamber12
- Organic solvent boxes
- Parametrize new ligands for AMBER and CHARMM
] Filters: First Letter Of Last Name is J [Clear All Filters]
.
2015. Limits and potentials of quantum chemical methods in modelling photosynthetic antennae. Phys. Chem. Chem. Phys.. :-. Abstract
.
2014. The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description. ChemPhysChem. 15:3194–3204. Abstract
.
2014. Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies. Biochimica Biophysica Acta – Proteins Proteinomics. 1844
.
2015. Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands. The Journal of Physical Chemistry B. 119:1164-1172. Abstract